Jeany-optimization

Parameter Optimization Report

Project description: Sample description of the project in this report. Newlines can be added by leaving a blank line. If you want to insert things in "quotes", you will need the escape character \

Date: 2022-10-23

Config: ./param_optimization/jeany_opt_config.yml

Notebook version: 0.1

List of datasets

Optimization keys: ['Matrix', 'RF']

Biological key: Condition

Batch key: ['Matrix'] (data with different batch_keys will be processed separately)

  Unnamed: 0 Code Matrix Mode step size Attenuator RF Voltage Temperature Condition Unnamed: 9 datasetId datasetName group submitter PI organism organismPart condition growthConditions ionisationSource maldiMatrix analyzer resPower400 polarity uploadDateTime FDR@10% database opticalImage row col slide Batch generated-replicate-name
0 0 A1-2 DAN negative 25 32 50 3.250000 250 Control nan 2022-09-16_20h35m58s 22-01-24_HTprometex_A1-2_A32_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:35:58.047856 33 HMDB - v4 No optical image A 1 2 DAN 2
1 1 A1-3 DAN negative 25 30 50 3.250000 250 Control nan 2022-09-16_20h34m40s 22-01-24_HTprometex_A1-3_A30_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:34:41.061670 31 HMDB - v4 No optical image A 1 3 DAN 3
2 2 A1-4 DAN negative 25 28 70 3.250000 250 Control nan 2022-09-16_20h31m43s 22-01-24_HTprometex_A1-4_A28_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:31:43.185695 39 CoreMetabolome - v3 No optical image A 1 4 DAN 4
3 3 A1-5 DAN negative 25 29 50 3.250000 250 Control nan 2022-09-16_20h32m14s 22-01-24_HTprometex_A1-5_A29_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:32:14.444036 41 HMDB - v4 No optical image A 1 5 DAN 5
4 4 A1-6 DAN negative 25 28 50 3.250000 250 Control nan 2022-09-16_20h31m08s 22-01-24_HTprometex_A1-6_A28_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:31:08.957568 44 CoreMetabolome - v3 No optical image A 1 6 DAN 6
5 5 A1-7 DAN negative 25 29 70 3.250000 250 Control nan 2022-09-16_20h32m44s 22-01-24_HTprometex_A1-7_A29_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:32:44.658113 55 HMDB - v4 No optical image A 1 7 DAN 7
6 6 A2-1 DAN negative 25 30 70 3.250000 250 Control nan 2022-09-16_20h35m15s 22-01-24_HTprometex_A2-1_A30_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:35:15.387122 31 HMDB - v4 No optical image A 2 1 DAN 1
7 7 A2-2 DAN negative 25 32 70 3.250000 250 Control nan 2022-09-16_20h36m39s 22-01-24_HTprometex_A2-2_A32_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:36:39.057948 25 HMDB - v4 No optical image A 2 2 DAN 2
8 8 A2-4 DAN negative 25 29 100 3.250000 250 Control nan 2022-09-16_20h34m07s 22-01-24_HTprometex_A2-4_A29_ss25_RF100_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:34:07.953872 34 HMDB - v4 No optical image A 2 4 DAN 4
9 9 A2-5 DAN negative 25 29 70 3.100000 250 Control nan 2022-09-16_20h37m26s 22-01-24_HTprometex_A2-5_A29_ss25_RF70_CT250_V3.1_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:37:27.024225 33 HMDB - v4 No optical image A 2 5 DAN 5
10 10 A2-6 DAN negative 25 29 70 3.250000 350 Control nan 2022-09-16_20h38m00s 22-01-24_HTprometex_A2-6_A29_ss25_RF70_CT350_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:38:00.820960 37 HMDB - v4 No optical image A 2 6 DAN 6
11 11 B1-1 DAN negative 25 28 50 3.250000 250 2DG nan 2022-09-16_20h38m56s 22-01-24_HTprometex_B1-1_A28_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:38:56.642346 71 CoreMetabolome - v3 No optical image B 1 1 DAN 1
12 12 B1-2 DAN negative 25 30 50 3.250000 250 2DG nan 2022-09-16_20h42m27s 22-01-24_HTprometex_B1-2_A30_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:42:27.369903 39 CoreMetabolome - v3 No optical image B 1 2 DAN 2
13 13 B1-3 DAN negative 25 32 50 3.250000 250 2DG nan 2022-09-16_20h43m36s 22-01-24_HTprometex_B1-3_A32_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:43:36.279764 28 HMDB - v4 No optical image B 1 3 DAN 3
14 14 B1-4 DAN negative 25 29 50 3.250000 250 2DG nan 2022-09-16_20h40m37s 22-01-24_HTprometex_B1-4_A29_ss25_RF50_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:40:37.238703 45 HMDB - v4 No optical image B 1 4 DAN 4
15 15 B1-5 DAN negative 25 29 70 3.250000 250 2DG nan 2022-09-16_20h41m42s 22-01-24_HTprometex_B1-5_A29_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:41:42.693951 49 CoreMetabolome - v3 No optical image B 1 5 DAN 5
16 16 B1-6 DAN negative 25 28 70 3.250000 250 2DG nan 2022-09-16_20h39m33s 22-01-24_HTprometex_B1-6_A28_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:39:33.140430 37 HMDB - v4 No optical image B 1 6 DAN 6
17 17 B1-7 DAN negative 25 30 70 3.250000 250 2DG nan 2022-09-16_20h43m04s 22-01-24_HTprometex_B1-7_A30_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:43:04.685568 37 HMDB - v4 No optical image B 1 7 DAN 7
18 18 B1-8 DAN negative 25 32 70 3.250000 250 2DG nan 2022-09-16_20h44m03s 22-01-24_HTprometex_B1-8_A32_ss25_RF70_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:44:03.922941 22 HMDB - v4 No optical image B 1 8 DAN 8
19 19 B1-9 DAN negative 25 28 100 3.250000 250 2DG nan 2022-09-16_20h40m04s 22-01-24_HTprometex_B1-9_A28_ss25_RF100_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:40:04.298521 28 CoreMetabolome - v3 No optical image B 1 9 DAN 9
20 20 B2-1 DAN negative 25 29 100 3.250000 250 2DG nan 2022-09-16_21h50m57s 22-01-24_HTprometex_B2-1_A29_ss25_RF100_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T19:50:58.108000 43 HMDB - v4 No optical image B 2 1 DAN 1
21 21 B2-2 DAN negative 25 30 100 3.250000 250 2DG nan 2022-09-16_21h52m20s 22-01-24_HTprometex_B2-2_A30_ss25_RF100_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T21:52:20.184673 26 HMDB - v4 No optical image B 2 2 DAN 2
22 22 B2-3 DAN negative 25 32 100 3.250000 250 2DG nan 2022-09-16_20h46m07s 22-01-24_HTprometex_B2-3_A32_ss25_RF100_CT250_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:46:07.406460 24 CoreMetabolome - v3 No optical image B 2 3 DAN 3
23 23 B2-4 DAN negative 25 29 70 3.100000 250 2DG nan 2022-09-16_20h44m32s 22-01-24_HTprometex_B2-4_A29_ss25_RF70_CT250_V3.1_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:44:32.526255 29 HMDB - v4 No optical image B 2 4 DAN 4
24 24 B2-5 DAN negative 25 29 70 3.250000 350 2DG nan 2022-09-16_20h45m15s 22-01-24_HTprometex_B2-5_A29_ss25_RF70_CT350_V3.25_25x25_DANneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DAN Orbitrap 98995 negative 2022-09-16T20:45:15.350536 35 HMDB - v4 No optical image B 2 5 DAN 5
25 25 E1-4 DHB positive 25 26 50 3.000000 250 Control nan 2022-09-16_21h33m04s 22-01-25_HTprometex_E1-4_A26_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:33:04.408889 7 HMDB - v4 No optical image E 1 4 DHB 4
26 26 E1-5 DHB positive 25 28 50 3.000000 250 Control nan 2022-09-16_21h33m35s 22-01-25_HTprometex_E1-5_A28_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:33:35.836922 17 CoreMetabolome - v3 No optical image E 1 5 DHB 5
27 27 E1-6 DHB positive 25 30 50 3.000000 250 Control nan 2022-09-16_21h34m06s 22-01-25_HTprometex_E1-6_A30_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:34:06.497740 144 CoreMetabolome - v3 No optical image E 1 6 DHB 6
28 28 E1-7 DHB positive 25 32 50 3.000000 250 Control nan 2022-09-16_21h34m35s 22-01-25_HTprometex_E1-7_A32_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:34:35.253452 152 CoreMetabolome - v3 No optical image E 1 7 DHB 7
29 29 E1-8 DHB positive 25 32 70 3.000000 250 Control nan 2022-09-16_21h35m13s 22-01-25_HTprometex_E1-8_A32_ss25_RF70_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:35:13.133331 179 CoreMetabolome - v3 No optical image E 1 8 DHB 8
30 30 E1-9 DHB positive 25 32 100 3.000000 250 Control nan 2022-09-16_21h36m11s 22-01-25_HTprometex_E1-9_A32_ss25_RF100_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:36:11.140254 203 CoreMetabolome - v3 No optical image E 1 9 DHB 9
31 31 E2-1 DHB positive 25 30 70 3.000000 250 Control nan 2022-09-16_21h36m41s 22-01-25_HTprometex_E2-1_A30_ss25_RF70_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:36:41.153593 155 CoreMetabolome - v3 No optical image E 2 1 DHB 1
32 32 E2-2 DHB positive 25 30 100 3.000000 250 Control nan 2022-09-16_21h40m47s 22-01-25_HTprometex_E2-2_A30_ss25_RF100_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:40:47.841281 111 CoreMetabolome - v3 No optical image E 2 2 DHB 2
33 33 E2-4 DHB positive 25 32 100 3.250000 250 Control nan 2022-09-16_21h43m34s 22-01-25_HTprometex_E2-4_A32_ss25_RF100_CT250_V3.25_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:43:34.511524 234 CoreMetabolome - v3 No optical image E 2 4 DHB 4
34 34 E2-5 DHB positive 25 32 70 3.250000 250 Control nan 2022-09-16_21h42m18s 22-01-25_HTprometex_E2-5_A32_ss25_RF70_CT250_V3.25_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:42:18.432739 176 CoreMetabolome - v3 No optical image E 2 5 DHB 5
35 35 E2-7 DHB positive 25 32 70 3.250000 350 Control nan 2022-09-16_21h43m02s 22-01-25_HTprometex_E2-7_A32_ss25_RF70_CT350_V3.25_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:43:02.356436 250 CoreMetabolome - v3 No optical image E 2 7 DHB 7
36 36 D1-1 DHB positive 25 26 50 3.000000 250 2DG nan 2022-09-16_21h28m36s 22-01-25_HTprometex_D1-1_A26_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:28:36.704879 75 CoreMetabolome - v3 No optical image D 1 1 DHB 1
37 37 D1-2 DHB positive 25 28 50 3.000000 250 2DG nan 2022-09-16_21h29m12s 22-01-25_HTprometex_D1-2_A28_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:29:12.904548 123 CoreMetabolome - v3 No optical image D 1 2 DHB 2
38 38 D1-3 DHB positive 25 30 50 3.000000 250 2DG nan 2022-09-16_21h29m42s 22-01-25_HTprometex_D1-3_A30_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:29:42.599220 144 CoreMetabolome - v3 No optical image D 1 3 DHB 3
39 39 D1-4 DHB positive 25 32 50 3.000000 250 2DG nan 2022-09-16_21h30m14s 22-01-25_HTprometex_D1-4_A32_ss25_RF50_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:30:14.487639 207 CoreMetabolome - v3 No optical image D 1 4 DHB 4
40 40 D1-5 DHB positive 25 32 70 3.000000 250 2DG nan 2022-09-16_21h30m44s 22-01-25_HTprometex_D1-5_A32_ss25_RF70_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:30:44.388626 249 CoreMetabolome - v3 No optical image D 1 5 DHB 5
41 41 D1-7 DHB positive 25 32 100 3.000000 250 2DG nan 2022-09-16_21h31m16s 22-01-25_HTprometex_D1-7_A32_ss25_RF100_CT250_V3_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:31:16.516574 216 CoreMetabolome - v3 No optical image D 1 7 DHB 7
42 42 D2-1 DHB positive 25 32 70 3.250000 250 2DG nan 2022-09-16_21h31m49s 22-01-25_HTprometex_D2-1_A32_ss25_RF70_CT250_V3.25_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:31:49.789107 265 CoreMetabolome - v3 No optical image D 2 1 DHB 1
43 43 D2-4 DHB positive 25 32 70 3.250000 350 2DG nan 2022-09-16_21h32m21s 22-01-25_HTprometex_D2-4_A32_ss25_RF70_CT350_V3.25_20x20_DHBpos ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI DHB Orbitrap 98995 positive 2022-09-16T21:32:22.032258 317 CoreMetabolome - v3 No optical image D 2 4 DHB 4
44 44 G1-1 NEDC negative 25 24 70 3.250000 250 Control nan 2022-09-16_21h19m45s 22-01-25_HTprometex_G1-1_A24_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:19:45.228546 176 CoreMetabolome - v3 No optical image G 1 1 NEDC 1
45 45 G1-2 NEDC negative 25 26 70 3.250000 250 Control nan 2022-09-16_21h20m45s 22-01-25_HTprometex_G1-2_A26_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:20:45.571456 155 CoreMetabolome - v3 No optical image G 1 2 NEDC 2
46 46 G1-3 NEDC negative 25 28 70 3.250000 250 Control nan 2022-09-16_21h21m43s 22-01-25_HTprometex_G1-3_A28_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:21:43.933636 127 CoreMetabolome - v3 No optical image G 1 3 NEDC 3
47 47 G1-4 NEDC negative 25 30 70 3.250000 250 Control nan 2022-09-16_21h22m10s 22-01-25_HTprometex_G1-4_A30_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:22:10.318769 134 CoreMetabolome - v3 No optical image G 1 4 NEDC 4
48 48 G1-5 NEDC negative 25 26 50 3.250000 250 Control nan 2022-09-16_21h20m16s 22-01-25_HTprometex_G1-5_A26_ss25_RF50_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:20:16.324873 159 CoreMetabolome - v3 No optical image G 1 5 NEDC 5
49 49 G1-6 NEDC negative 25 26 100 3.250000 250 Control nan 2022-09-16_21h21m14s 22-01-25_HTprometex_G1-6_A26_ss25_RF100_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:21:14.647810 64 CoreMetabolome - v3 No optical image G 1 6 NEDC 6
50 50 G2-1 NEDC negative 25 26 70 3.100000 250 Control nan 2022-09-16_21h22m39s 22-01-25_HTprometex_G2-1_A26_ss25_RF70_CT250_V3.1_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:22:39.623661 154 CoreMetabolome - v3 No optical image G 2 1 NEDC 1
51 51 G2-2 NEDC negative 25 26 70 3.100000 350 Control nan 2022-09-16_21h23m03s 22-01-25_HTprometex_G2-2_A26_ss25_RF70_CT350_V3.1_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:23:03.798335 88 CoreMetabolome - v3 No optical image G 2 2 NEDC 2
52 52 F1-1 NEDC negative 25 24 70 3.250000 250 2DG nan 2022-09-16_20h52m05s 22-01-25_HTprometex_F1-1_A24_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:52:05.078485 119 CoreMetabolome - v3 No optical image F 1 1 NEDC 1
53 53 F1-2 NEDC negative 25 26 70 3.250000 250 2DG nan 2022-09-16_20h53m10s 22-01-25_HTprometex_F1-2_A26_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:53:10.191851 57 CoreMetabolome - v3 No optical image F 1 2 NEDC 2
54 54 F1-3 NEDC negative 25 28 70 3.250000 250 2DG nan 2022-09-16_20h54m16s 22-01-25_HTprometex_F1-3_A28_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:54:16.824808 49 CoreMetabolome - v3 No optical image F 1 3 NEDC 3
55 55 F1-4 NEDC negative 25 30 70 3.250000 250 2DG nan 2022-09-16_20h55m11s 22-01-25_HTprometex_F1-4_A30_ss25_RF70_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:55:11.381179 98 CoreMetabolome - v3 No optical image F 1 4 NEDC 4
56 56 F1-5 NEDC negative 25 26 50 3.250000 250 2DG nan 2022-09-16_20h52m41s 22-01-25_HTprometex_F1-5_A26_ss25_RF50_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:52:41.963661 73 CoreMetabolome - v3 No optical image F 1 5 NEDC 5
57 57 F1-6 NEDC negative 25 26 100 3.250000 250 2DG nan 2022-09-16_20h53m41s 22-01-25_HTprometex_F1-6_A26_ss25_RF100_CT250_V3.25_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:53:41.671666 53 CoreMetabolome - v3 No optical image F 1 6 NEDC 6
58 58 F2-1 NEDC negative 25 26 70 3.100000 250 2DG nan 2022-09-16_20h56m29s 22-01-25_HTprometex_F2-1_A26_ss25_RF70_CT250_V3.1_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T20:56:29.880708 108 CoreMetabolome - v3 No optical image F 2 1 NEDC 1
59 59 F2-2 NEDC negative 25 26 70 3.100000 350 2DG nan 2022-09-16_21h18m57s 22-01-25_HTprometex_F2-2_A26_ss25_RF70_CT350_V3.1_20x20_NEDCneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI NEDC Orbitrap 98995 negative 2022-09-16T21:18:57.371195 77 CoreMetabolome - v3 No optical image F 2 2 NEDC 2
60 60 I1-1 9AA negative 25 24 70 3.250000 250 Control nan 2022-09-16_20h00m50s 22-01-25_HTprometex_I1-1_A24_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:00:50.113421 17 HMDB - v4 No optical image I 1 1 9AA 1
61 61 I1-2 9AA negative 25 26 70 3.250000 250 Control nan 2022-09-16_20h01m39s 22-01-25_HTprometex_I1-2_A26_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:01:39.688695 22 CoreMetabolome - v3 No optical image I 1 2 9AA 2
62 62 I1-3 9AA negative 25 28 70 3.250000 250 Control nan 2022-09-16_20h02m31s 22-01-25_HTprometex_I1-3_A28_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:02:31.490012 15 CoreMetabolome - v3 No optical image I 1 3 9AA 3
63 63 I1-4 9AA negative 25 30 70 3.250000 250 Control nan 2022-09-16_20h06m08s 22-01-25_HTprometex_I1-4_A30_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:06:08.827207 42 CoreMetabolome - v3 No optical image I 1 4 9AA 4
64 64 I1-5 9AA negative 25 32 70 3.250000 250 Control nan 2022-09-16_20h07m39s 22-01-25_HTprometex_I1-5_A32_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:07:39.621241 36 HMDB - v4 No optical image I 1 5 9AA 5
65 65 I1-7 9AA negative 25 30 50 3.250000 250 Control nan 2022-09-16_20h04m40s 22-01-25_HTprometex_I1-7_A30_ss25_RF50_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:04:40.625729 23 CoreMetabolome - v3 No optical image I 1 7 9AA 7
66 66 I1-8 9AA negative 25 30 100 3.250000 250 Control nan 2022-09-16_20h06m44s 22-01-25_HTprometex_I1-8_A30_ss25_RF100_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:06:44.865749 31 HMDB - v4 No optical image I 1 8 9AA 8
67 67 I2-1 9AA negative 25 30 70 3.100000 250 Control nan 2022-09-16_20h08m30s 22-01-25_HTprometex_I2-1_A30_ss25_RF70_CT250_V3.1_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:08:30.432554 18 CoreMetabolome - v3 No optical image I 2 1 9AA 1
68 68 I2-2 9AA negative 25 30 70 3.250000 350 Control nan 2022-09-16_20h09m06s 22-01-25_HTprometex_opt_I2-2_A30_ss25_RF70_CT350_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells Control in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:09:06.995445 29 CoreMetabolome - v3 No optical image I 2 2 9AA 2
69 69 J1-1 9AA negative 25 24 70 3.250000 250 2DG nan 2022-09-16_20h09m46s 22-01-25_HTprometex_J1-1_A24_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:09:46.642219 25 CoreMetabolome - v3 No optical image J 1 1 9AA 1
70 70 J1-2 9AA negative 25 26 70 3.250000 250 2DG nan 2022-09-16_20h10m16s 22-01-25_HTprometex_J1-2_A26_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:10:16.060473 23 CoreMetabolome - v3 No optical image J 1 2 9AA 2
71 71 J1-3 9AA negative 25 28 70 3.250000 250 2DG nan 2022-09-16_20h10m55s 22-01-25_HTprometex_J1-3_A28_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:10:55.274634 23 CoreMetabolome - v3 No optical image J 1 3 9AA 3
72 72 J1-4 9AA negative 25 30 70 3.250000 250 2DG nan 2022-09-16_20h12m24s 22-01-25_HTprometex_J1-4_A30_ss25_RF70_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:12:24.217155 36 HMDB - v4 No optical image J 1 4 9AA 4
73 73 J1-5 9AA negative 25 30 50 3.250000 250 2DG nan 2022-09-16_20h11m46s 22-01-25_HTprometex_J1-5_A30_ss25_RF50_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:11:46.867029 24 CoreMetabolome - v3 No optical image J 1 5 9AA 5
74 74 J1-6 9AA negative 25 30 100 3.250000 250 2DG nan 2022-09-16_20h12m56s 22-01-25_HTprometex_J1-6_A30_ss25_RF100_CT250_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:12:56.205870 32 CoreMetabolome - v3 No optical image J 1 6 9AA 6
75 75 J2-1 9AA negative 25 30 70 3.100000 250 2DG nan 2022-09-16_20h13m50s 22-01-25_HTprometex_J2-1_A30_ss25_RF70_CT250_V3.1_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:13:50.213547 22 CoreMetabolome - v3 No optical image J 2 1 9AA 1
76 76 J2-2 9AA negative 25 30 70 3.250000 350 2DG nan 2022-09-16_20h15m15s 22-01-25_HTprometex_J2-2_A30_ss25_RF70_CT350_V3.25_20x20_9AAneg ♡EMBL♡ Jeany Delafiori Theodore Alexandrov Homo sapiens (human) Prostate cancer cells 2-DG in vivo MALDI 9AA Orbitrap 98995 negative 2022-09-16T20:15:15.159078 16 CoreMetabolome - v3 No optical image J 2 2 9AA 2
'datasetId'

Replicate coverage


PCA pixel analysis

When doing PCA and DE analysis, datasets belonging to the same batch are loaded together using an 'inner join': in other words, we only keep metabolites/annotations that are present in ALL datasets of a given batch. This is done to avoid artifacts in PCA analysis and volcano plots.

In general, keep in mind the following points:

  • PCA distances between conditions and replicates are comparable for datasets belonging to the same batch. Thus, you should try to put as many datasets as you can in the same batch.
  • However, when annotations of certain datasets are very different (e.g. because you acquired the data using different matrices), then you should consider putting them in a separate batch. Otherwise, not many common metabolites will be left after the 'inner join' done during loading.
  • If you notice that not many metabolites are left, then you could consider defining different batches or creating a custom database (see more info here)

Number of intra-cell pixels and ions left after loading (before and after filtering):

  Batch Unique pixels Unique ions
0 9AA 681/681 41/41
1 DAN 1529/1529 68/68
2 DHB 760/760 125/125
3 NEDC 641/641 77/77

PCA plots

PCA distances

Intra-label vs. inter-label distance

The size of the circles represents PCA distances (the bigger the circle, the larger the distance):

  • The size of the colored circles represents the distance between the two biological conditions
  • The size of the empty circle with solid contour represents the distance between replicates of Control. If the circle is not present, it means that there was only one replicate available
  • The size of the empty circle with dotted contour represents the distance between replicates of 2DG. If the circle is not present, it means there was only one replicate available
  • You should only compare the size of circles with the same color (i.e. in the same batch), because PCA distances are not comparable between batches.

The best scenario is when both empty circles are inside the colored circle (i.e. the difference between replicates is smaller as compared to the difference between biological conditions).


Differential analysis and volcano plots


Markers intensities:

To show marker intensities, all datasets are loaded again using an 'outer' join: in other words, all annotations/metabolites that appear at least in one dataset are preserved; and if a metabolite is missing in some of the datasets, its intensity will be set to zero.

Markers found in at least one of the datasets (in alphabetical order):

  Marker name Formula and link to plots
0 AMP C10H14N5O7P-H
1 Adenine C5H5N5-H
2 Adenine C5H5N5+Cl
3 Cytosine C4H5N3O-H
4 Glutathione C10H17N3O6S-H
5 Guanine C5H5N5O-H
6 Guanine C5H5N5O+Cl
7 Thymine C5H6N2O2-H
8 Uracil C4H4N2O2-H
9 asparagine C4H8N2O3+Cl
10 aspartate C4H7NO4-H
11 aspartate C4H7NO4+Cl
12 citrate C6H8O7-H
13 fructose-bisphosphate C6H14O12P2-H
14 fumarate C4H4O4-H
15 fumarate C4H4O4+Cl
16 glucose C6H12O6+Cl
17 glucose C6H12O6-H
18 glucose-phosphate C6H13O9P-H
19 glutamate C5H9NO4-H
20 malate C4H6O5-H
21 malate C4H6O5+Cl
22 oleate C18H34O2-H
23 palmitate C16H32O2-H
24 succinate C4H6O4-H
25 succinate C4H6O4+Cl
26 taurine C2H7NO3S-H

Marker: C10H14N5O7P-H, AMP

Raw intensities (C10H14N5O7P-H, AMP)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C10H14N5O7P-H, AMP)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C10H14N5O7P-H, AMP)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H5N5-H, Adenine

Raw intensities (C5H5N5-H, Adenine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H5N5-H, Adenine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H5N5-H, Adenine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H5N5+Cl, Adenine

Raw intensities (C5H5N5+Cl, Adenine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H5N5+Cl, Adenine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H5N5+Cl, Adenine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H5N3O-H, Cytosine

Raw intensities (C4H5N3O-H, Cytosine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H5N3O-H, Cytosine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H5N3O-H, Cytosine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C10H17N3O6S-H, Glutathione

Raw intensities (C10H17N3O6S-H, Glutathione)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C10H17N3O6S-H, Glutathione)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C10H17N3O6S-H, Glutathione)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H5N5O-H, Guanine

Raw intensities (C5H5N5O-H, Guanine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H5N5O-H, Guanine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H5N5O-H, Guanine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H5N5O+Cl, Guanine

Raw intensities (C5H5N5O+Cl, Guanine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H5N5O+Cl, Guanine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H5N5O+Cl, Guanine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H6N2O2-H, Thymine

Raw intensities (C5H6N2O2-H, Thymine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H6N2O2-H, Thymine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H6N2O2-H, Thymine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H4N2O2-H, Uracil

Raw intensities (C4H4N2O2-H, Uracil)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H4N2O2-H, Uracil)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H4N2O2-H, Uracil)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H8N2O3+Cl, asparagine

Raw intensities (C4H8N2O3+Cl, asparagine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H8N2O3+Cl, asparagine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H8N2O3+Cl, asparagine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H7NO4-H, aspartate

Raw intensities (C4H7NO4-H, aspartate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H7NO4-H, aspartate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H7NO4-H, aspartate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H7NO4+Cl, aspartate

Raw intensities (C4H7NO4+Cl, aspartate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H7NO4+Cl, aspartate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H7NO4+Cl, aspartate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C6H8O7-H, citrate

Raw intensities (C6H8O7-H, citrate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C6H8O7-H, citrate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C6H8O7-H, citrate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C6H14O12P2-H, fructose-bisphosphate

Raw intensities (C6H14O12P2-H, fructose-bisphosphate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C6H14O12P2-H, fructose-bisphosphate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C6H14O12P2-H, fructose-bisphosphate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H4O4-H, fumarate

Raw intensities (C4H4O4-H, fumarate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H4O4-H, fumarate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H4O4-H, fumarate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H4O4+Cl, fumarate

Raw intensities (C4H4O4+Cl, fumarate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H4O4+Cl, fumarate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H4O4+Cl, fumarate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C6H12O6+Cl, glucose

Raw intensities (C6H12O6+Cl, glucose)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C6H12O6+Cl, glucose)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C6H12O6+Cl, glucose)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C6H12O6-H, glucose

Raw intensities (C6H12O6-H, glucose)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C6H12O6-H, glucose)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C6H12O6-H, glucose)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C6H13O9P-H, glucose-phosphate

Raw intensities (C6H13O9P-H, glucose-phosphate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C6H13O9P-H, glucose-phosphate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C6H13O9P-H, glucose-phosphate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C5H9NO4-H, glutamate

Raw intensities (C5H9NO4-H, glutamate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C5H9NO4-H, glutamate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C5H9NO4-H, glutamate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H6O5-H, malate

Raw intensities (C4H6O5-H, malate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H6O5-H, malate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H6O5-H, malate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H6O5+Cl, malate

Raw intensities (C4H6O5+Cl, malate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H6O5+Cl, malate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H6O5+Cl, malate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C18H34O2-H, oleate

Raw intensities (C18H34O2-H, oleate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C18H34O2-H, oleate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C18H34O2-H, oleate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C16H32O2-H, palmitate

Raw intensities (C16H32O2-H, palmitate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C16H32O2-H, palmitate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C16H32O2-H, palmitate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H6O4-H, succinate

Raw intensities (C4H6O4-H, succinate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H6O4-H, succinate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H6O4-H, succinate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C4H6O4+Cl, succinate

Raw intensities (C4H6O4+Cl, succinate)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C4H6O4+Cl, succinate)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C4H6O4+Cl, succinate)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:


Marker: C2H7NO3S-H, taurine

Raw intensities (C2H7NO3S-H, taurine)

The following plot shows the raw intensities of intra-cellular pixels:

95% percentile (C2H7NO3S-H, taurine)

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets:

Detectability (C2H7NO3S-H, taurine)

Detectability is defined as 'Percentage of intracellular pixels where the marker is detected with intensity above the threshold 0 (you can set this parameters in the config file).

In the following heatmap, a cross indicates that the marker was not annotated in any of the datasets (for that specific condition and choice of optimization parameters):

In the following plot, dots represent values across replicates. The number of dots can vary because the marker is not always annotated in all of the datasets: